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B(PbS2)2

Alexandria ALEX

Alex-ID: agm003447201 · 空间群: P2_1/m (#11)

基础信息

化学式
B(PbS2)2
Alex-ID
agm003447201
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
313.39
ų
晶胞参数 a
6.4224
Å
晶胞参数 b
6.4188
Å
晶胞参数 c
8.1119
Å
α 角
90.00
°
β 角
110.42
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
B(PbS2)2
B
2.00 · 14.3%
Pb
4.00 · 28.6%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1482
eV/atom
形成能
-0.7086
eV/atom
校正后总能量
-71.1288
eV
原始总能量
-65.8211
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.2860
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C4_1015_spg11

分解产物

BS2 PbS

计算时间

2022-02-16 03:13:24.515864

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003447201).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003447201
data_agm003447201
_cell_length_a     6.42244
_cell_length_b     6.41883
_cell_length_c     8.11191
_cell_angle_alpha  90.00000
_cell_angle_beta   110.42102
_cell_angle_gamma  90.00000
_cell_volume       313.39330
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  B1 B 0.28779 0.75000 0.21540 1.00000
  B2 B 0.71221 0.25000 0.78460 1.00000
  Pb1 Pb 0.73596 0.75000 0.04983 1.00000
  Pb2 Pb 0.26404 0.25000 0.95017 1.00000
  Pb3 Pb 0.22664 0.25000 0.41590 1.00000
  Pb4 Pb 0.77336 0.75000 0.58410 1.00000
  S1 S 0.48516 0.51377 0.26800 1.00000
  S2 S 0.12838 0.75000 0.96339 1.00000
  S3 S 0.87162 0.25000 0.03661 1.00000
  S4 S 0.48516 0.98623 0.26800 1.00000
  S5 S 0.90115 0.25000 0.64552 1.00000
  S6 S 0.51484 0.01377 0.73200 1.00000
  S7 S 0.51484 0.48623 0.73200 1.00000
  S8 S 0.09885 0.75000 0.35448 1.00000
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